Navigation

HEAS Data Platform · Materials Science Database

Nd5Ag2Pt

Alexandria ALEX

Alex-ID: agm005909752 · Space group: I4/mcm (#140)

Basic Information

Formula
Nd5Ag2Pt
Alex-ID
agm005909752
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
454.75
ų
Cell a
7.4631
Å
Cell b
7.4631
Å
Cell c
9.7216
Å
α angle
112.57
°
β angle
112.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Ag2Pt
Nd
10.00 · 62.5%
Ag
4.00 · 25.0%
Pt
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0805
eV/atom
Formation energy
-0.3526
eV/atom
Corrected total energy
-76.9469
eV
Raw total energy
-76.9469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.5466
Total magnetisation
0.0199
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

Nd4AgPt NdAg

Computed at

2023-08-21 14:59:22

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005909752).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005909752
data_agm005909752
_cell_length_a     7.46307
_cell_length_b     7.46307
_cell_length_c     9.72164
_cell_angle_alpha  112.57162
_cell_angle_beta   112.57162
_cell_angle_gamma  90.00000
_cell_volume       454.75046
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Nd1 Nd 0.51617 0.67211 0.68828 1.00000
  Nd2 Nd 0.82789 0.98383 0.31172 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Nd4 Nd 0.50000 0.50000 0.00000 1.00000
  Nd5 Nd 0.17211 0.01617 0.68828 1.00000
  Nd6 Nd 0.67211 0.17211 0.68828 1.00000
  Nd7 Nd 0.01617 0.51617 0.68828 1.00000
  Nd8 Nd 0.32789 0.82789 0.31172 1.00000
  Nd9 Nd 0.98383 0.48383 0.31172 1.00000
  Nd10 Nd 0.48383 0.32789 0.31172 1.00000
  Ag1 Ag 0.12796 0.37204 0.00000 1.00000
  Ag2 Ag 0.62796 0.12796 0.00000 1.00000
  Ag3 Ag 0.37204 0.87204 1.00000 1.00000
  Ag4 Ag 0.87204 0.62796 1.00000 1.00000
  Pt1 Pt 0.75000 0.75000 0.50000 1.00000
  Pt2 Pt 0.25000 0.25000 0.50000 1.00000
Get direct link